2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid

C25H30ClN3O3 — CID 98169274

About 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid

2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 98169274) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
• PubChem CID: 98169274
• Molecular Formula: C25H30ClN3O3
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
• SMILES: CC(C)c1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
• InChI: InChI=1S/C25H30ClN3O3/c1-15(2)18-3-5-19(6-4-18)28-20-13-27-29(23(32)22(20)26)25-10-16-7-17(11-25)9-24(8-16,14-25)12-21(30)31/h3-6,13,15-17,28H,7-12,14H2,1-2H3,(H,30,31)/t16-,17-,24?,25?/m0/s1
• InChIKey: AGNLDINYOVKOJX-NHNLOJCESA-N
• XLogP: 5.53
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid?

The IUPAC name of 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid (CID 98169274) is 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid.

What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid?

The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid is CC(C)c1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1.

What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid?

The InChIKey is AGNLDINYOVKOJX-NHNLOJCESA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-15(2)18-3-5-19(6-4-18)28-20-13-27-29(23(32)22(20)26)25-10-16-7-17(11-25)9-24(8-16,14-25)12-21(30)31/h3-6,13,15-17,28H,7-12,14H2,1-2H3,(H,30,31)/t16-,17-,24?,25?/m0/s1.

What are the key properties of 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid?

2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 455.99 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 98169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).